qs_rho_types::qs_rho_type Type Reference

keeps the density in various representations, keeping track of which ones are valid. More...

Data Fields
type(kpoint_transitional_type)	rho_ao_im
type(pw_r3d_rs_type), dimension(:), pointer	rho_r => Null()
type(pw_c1d_gs_type), dimension(:), pointer	rho_g => Null()
type(pw_r3d_rs_type), dimension(:), pointer	tau_r => Null()
type(pw_c1d_gs_type), dimension(:), pointer	tau_g => Null()
type(pw_r3d_rs_type), dimension(:, :), pointer	drho_r => NULL()
type(pw_c1d_gs_type), dimension(:, :), pointer	drho_g => NULL()
type(pw_r3d_rs_type), pointer	rho_r_sccs => Null()
logical	rho_g_valid = .FALSE.
logical	rho_r_valid = .FALSE.
logical	drho_r_valid = .FALSE.
logical	drho_g_valid = .FALSE.
logical	tau_r_valid = .FALSE.
logical	tau_g_valid = .FALSE.
logical	soft_valid = .FALSE.
logical	complex_rho_ao = .FALSE.
real(kind=dp), dimension(:), pointer	tot_rho_r => Null()
real(kind=dp), dimension(:), pointer	tot_rho_g => Null()

Detailed Description

keeps the density in various representations, keeping track of which ones are valid.

Parameters

most	attributes are array with either lda or lsd_alpha,lsd_beta.
rho_ao	the filtered rho in the localized atom basis (to have rho(r) the filtered matrix is enough, but rho(r,r') is lost).
rho_ao_kp	the filtered rho in the localized atom basis (to have rho(r) the filtered matrix is enough, but rho(r,r') is lost). for kpoints, in real space index form
rho_r	grids with rho in the real space
tau_r	grids with the kinetic energy density in real space
rho_g	grids with rho in the g space
tau_g	grids with the kinetic energy density in g space
rho_g_valid,rho_r_valid,tau_r_valid,tau_g_valid	if the corresponding component is valid
tot_rho_r	the total charge in r space (valid only if rho_r is)

History

08.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 62 of file qs_rho_types.F.

Field Documentation

rho_ao_im

type(kpoint_transitional_type) qs_rho_types::qs_rho_type::rho_ao_im

Definition at line 65 of file qs_rho_types.F.

rho_r

type(pw_r3d_rs_type), dimension(:), pointer qs_rho_types::qs_rho_type::rho_r => Null()

Definition at line 66 of file qs_rho_types.F.

rho_g

type(pw_c1d_gs_type), dimension(:), pointer qs_rho_types::qs_rho_type::rho_g => Null()

Definition at line 67 of file qs_rho_types.F.

tau_r

type(pw_r3d_rs_type), dimension(:), pointer qs_rho_types::qs_rho_type::tau_r => Null()

Definition at line 68 of file qs_rho_types.F.

tau_g

type(pw_c1d_gs_type), dimension(:), pointer qs_rho_types::qs_rho_type::tau_g => Null()

Definition at line 69 of file qs_rho_types.F.

drho_r

type(pw_r3d_rs_type), dimension(:, :), pointer qs_rho_types::qs_rho_type::drho_r => NULL()

Definition at line 70 of file qs_rho_types.F.

drho_g

type(pw_c1d_gs_type), dimension(:, :), pointer qs_rho_types::qs_rho_type::drho_g => NULL()

Definition at line 71 of file qs_rho_types.F.

rho_r_sccs

type(pw_r3d_rs_type), pointer qs_rho_types::qs_rho_type::rho_r_sccs => Null()

Definition at line 73 of file qs_rho_types.F.

rho_g_valid

logical qs_rho_types::qs_rho_type::rho_g_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

rho_r_valid

logical qs_rho_types::qs_rho_type::rho_r_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

drho_r_valid

logical qs_rho_types::qs_rho_type::drho_r_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

drho_g_valid

logical qs_rho_types::qs_rho_type::drho_g_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

tau_r_valid

logical qs_rho_types::qs_rho_type::tau_r_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

tau_g_valid

logical qs_rho_types::qs_rho_type::tau_g_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

soft_valid

logical qs_rho_types::qs_rho_type::soft_valid = .FALSE.

Definition at line 74 of file qs_rho_types.F.

complex_rho_ao

logical qs_rho_types::qs_rho_type::complex_rho_ao = .FALSE.

Definition at line 74 of file qs_rho_types.F.

tot_rho_r

real(kind=dp), dimension(:), pointer qs_rho_types::qs_rho_type::tot_rho_r => Null()

Definition at line 82 of file qs_rho_types.F.

tot_rho_g

real(kind=dp), dimension(:), pointer qs_rho_types::qs_rho_type::tot_rho_g => Null()

Definition at line 82 of file qs_rho_types.F.

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The documentation for this type was generated from the following file:

• qs_rho_types.F